Gregory S. Ezra: A Festschrift from Theoretical Chemistry Accounts

Front Matter....Pages i-v
Preface to the special collection in honor of Gregory S. Ezra....Pages 1-9
Roaming dynamics in ketene isomerization....Pages 11-23
Revisiting roaming trajectories in ketene isomerization at higher dimensionality....Pages 25-33
Toward a quantum trajectory-based rate theory....Pages 35-43
Semiclassical quantization of atomic systems through their normal form: the hydrogen atom....Pages 45-51
A semiclassical adiabatic calculation of state densities for molecules exhibiting torsion: application to hydrogen peroxide and its isotopomers....Pages 53-65
The semiclassical propagator in fermionic Fock space....Pages 67-88
A new method to improve validity range of Lie canonical perturbation theory: with a central focus on a concept of non-blow-up region....Pages 89-103
Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules....Pages 105-113
Topological phase transitions in the vibration–rotation dynamics of an isolated molecule....Pages 115-127
Vibrational energy flow across heme–cytochrome c and cytochrome c–water interfaces....Pages 129-138
Quantum molecular dynamics simulations of liquid benzene using orbital optimization....Pages 139-149
Effect of a chiral electrostatic cavity on product selection in a reaction with a bifurcating reaction path....Pages 151-158
Computer simulation of quantum dynamics in a classical spin environment....Pages 159-174
Ions in liquid metal clusters....Pages 175-183